4-fluoro-N-[[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(1-methylindol-3-yl)acetyl]pyrrolidine-2-carboxamide

C32H32F2N4O2 — CID 165138498

About 4-fluoro-N-[[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(1-methylindol-3-yl)acetyl]pyrrolidine-2-carboxamide

4-fluoro-N-[[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(1-methylindol-3-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165138498) has the molecular formula C32H32F2N4O2 and a molecular weight of 542.63 g/mol. Its IUPAC name is 4-fluoro-N-[[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(1-methylindol-3-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(1-methylindol-3-yl)acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 165138498
• Molecular Formula: C32H32F2N4O2
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.25
• IUPAC Name: 4-fluoro-N-[[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(1-methylindol-3-yl)acetyl]pyrrolidine-2-carboxamide
• SMILES: Cn1cc(CC(=O)N2CC(F)CC2C(=O)NC(c2ccccc2)c2ccc(C3(C)CC3)c(F)n2)c2ccccc21
• InChI: InChI=1S/C32H32F2N4O2/c1-32(14-15-32)24-12-13-25(35-30(24)34)29(20-8-4-3-5-9-20)36-31(40)27-17-22(33)19-38(27)28(39)16-21-18-37(2)26-11-7-6-10-23(21)26/h3-13,18,22,27,29H,14-17,19H2,1-2H3,(H,36,40)
• InChIKey: VDKWLSWZQQRTAX-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(1-methylindol-3-yl)acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of 4-fluoro-N-[[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(1-methylindol-3-yl)acetyl]pyrrolidine-2-carboxamide (CID 165138498) is 4-fluoro-N-[[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(1-methylindol-3-yl)acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 4-fluoro-N-[[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(1-methylindol-3-yl)acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 4-fluoro-N-[[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(1-methylindol-3-yl)acetyl]pyrrolidine-2-carboxamide is Cn1cc(CC(=O)N2CC(F)CC2C(=O)NC(c2ccccc2)c2ccc(C3(C)CC3)c(F)n2)c2ccccc21.

What is the InChIKey of 4-fluoro-N-[[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(1-methylindol-3-yl)acetyl]pyrrolidine-2-carboxamide?

The InChIKey is VDKWLSWZQQRTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N4O2/c1-32(14-15-32)24-12-13-25(35-30(24)34)29(20-8-4-3-5-9-20)36-31(40)27-17-22(33)19-38(27)28(39)16-21-18-37(2)26-11-7-6-10-23(21)26/h3-13,18,22,27,29H,14-17,19H2,1-2H3,(H,36,40).

What are the key properties of 4-fluoro-N-[[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(1-methylindol-3-yl)acetyl]pyrrolidine-2-carboxamide?

4-fluoro-N-[[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(1-methylindol-3-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 542.63 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(1-methylindol-3-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).